deepmd-python-inference
byjinzhezenggroup· 38 skills
Run Python inference with DeePMD-kit models using the DeepPot API. Use when the user wants to load a trained/frozen DeePMD model (.pth or .pb) or a built-in pretrained model (e.g., DPA-3.2-5M) in Python, predict energy/force/virial for atomic configurations, evaluate descriptors, or calculate model deviation between multiple models. Also covers using dp test CLI for batch evaluation against labeled data.
How to install deepmd-python-inference?
jinzhezenggroup/computational-chemistry-agent-skills/deepmd-python-inference
$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill deepmd-python-inferenceInstalls into the current project.
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Run `npx skills use "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" --skill "jinzhezenggroup/computational-chemistry-agent-skills/deepmd-python-inference"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" that are relevant to the current task. Run `npx skills add "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills"` and select the relevant skills, then follow their instructions.
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